GENERAL INFO

Title: 000230693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1677.92473430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0980 -3.1355 4.6466 8.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6290 -136.8541 -122.5402 -2.1521 2.9211 12.1961

JOB |

Energies

Energy Value Units
SCF Done: -1677.92473297 Eh
Zero-point correction 0.228544 Eh
Thermal correction to Energy 0.247990 Eh
Thermal correction to Enthalpy 0.248934 Eh
Thermal correction to Gibbs Free Energy 0.177707 Eh
Sum of electronic and zero-point Energies -1677.696189 Eh
Sum of electronic and thermal Energies -1677.676743 Eh
Sum of electronic and thermal Enthalpies -1677.675799 Eh
Sum of electronic and thermal Free Energies -1677.747026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1678 -5.4894 0.6597 8.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9869 -143.2043 -116.5124 -1.2379 -1.5598 -5.9919

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